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Chemical ID: 5285525
Chemical ID:
5285525
Name [?]:
[2-(o-tolylmethylene)-3-oxo-benzofuran-6-yl] acetate
SMILES [?]:
Cc1ccccc1C=C2C(=O)c3ccc(cc3O2)OC(=O)C
InChi [?]:
InChI=1/C18H14O4/c1-11-5-3-4-6-13(11)9-17-18(20)15-8-7-14(21-12(2)19)10-16(15)22-17/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,5,3,6,14,13,8,16,2,20,7,15,12,17,9,10,21,11,19,18/rA:22nCCCCCCCCCCOCCCCCCOOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;s15;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.04823 |
Area: | 484.36 |
Solvation: | -3.06076 |
Coulombic: | -35.4406 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.301 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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